MassBank Record: MSBNK-Univ_Connecticut-CO000250
ACCESSION: MSBNK-Univ_Connecticut-CO000250
RECORD_TITLE: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Leucine_Enkephalin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H37N5O7
CH$EXACT_MASS: 555.26930
CH$SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
CH$IUPAC: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
CH$LINK: PUBCHEM
CID:3903
CH$LINK: INCHIKEY
URLZCHNOLZSCCA-UHFFFAOYSA-N
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 556.27724
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dr-0900000000-d391626c7c38379d765e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
86.0966 572.771 57
87.0553 173.006 17
91.0546 689.675 69
103.0546 172.419 17
115.0507 223.087 22
119.0495 846.527 85
120.0808 10000 999
132.0883 288.442 29
136.0756 8054.046 805
147.0451 186.665 19
148.0759 1325.452 132
165.1027 114.701 11
176.0715 107.608 11
177.1028 717.873 72
193.0973 957.262 96
221.092 1014.833 101
//